(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C17H24O4 — CID 44549834

IUPAC(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCOc1c(C)cc(C)cc1[C@H]1OC(C)(C)O[C@@H]1/C=C/CO
InChIInChI=1S/C17H24O4/c1-11-9-12(2)15(19-5)13(10-11)16-14(7-6-8-18)20-17(3,4)21-16/h6-7,9-10,14,16,18H,8H2,1-5H3/b7-6+/t14-,16-/m1/s1
InChIKeyOGWXNGUSOCGDBC-XMAAMQLLSA-N
MW292.38 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 44549834) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID44549834
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCOc1c(C)cc(C)cc1[C@H]1OC(C)(C)O[C@@H]1/C=C/CO
InChIInChI=1S/C17H24O4/c1-11-9-12(2)15(19-5)13(10-11)16-14(7-6-8-18)20-17(3,4)21-16/h6-7,9-10,14,16,18H,8H2,1-5H3/b7-6+/t14-,16-/m1/s1
InChIKeyOGWXNGUSOCGDBC-XMAAMQLLSA-N
XLogP3.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 44549834) is (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is COc1c(C)cc(C)cc1[C@H]1OC(C)(C)O[C@@H]1/C=C/CO.
What is the InChIKey of (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is OGWXNGUSOCGDBC-XMAAMQLLSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-9-12(2)15(19-5)13(10-11)16-14(7-6-8-18)20-17(3,4)21-16/h6-7,9-10,14,16,18H,8H2,1-5H3/b7-6+/t14-,16-/m1/s1.
What are the key properties of (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 292.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5R)-5-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 44549834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).